4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one

C22H21ClFN3O2 — CID 145315227

About 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one

4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 145315227) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one
• PubChem CID: 145315227
• Molecular Formula: C22H21ClFN3O2
• Molecular Weight: 413.88 g/mol
• Exact Mass: 413.13
• IUPAC Name: 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one
• SMILES: C=C1C(=C)C(N[C@H](CC)c2ccc(C)o2)=C1Nc1c(F)cc(Cl)c2c1C(=O)NC2
• InChI: InChI=1S/C22H21ClFN3O2/c1-5-16(17-7-6-10(2)29-17)26-19-11(3)12(4)20(19)27-21-15(24)8-14(23)13-9-25-22(28)18(13)21/h6-8,16,26-27H,3-5,9H2,1-2H3,(H,25,28)/t16-/m1/s1
• InChIKey: JISQCYUTJJPVQX-MRXNPFEDSA-N
• XLogP: 5.11
• TPSA: 66.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.88
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?

The IUPAC name of 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one (CID 145315227) is 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one is C=C1C(=C)C(N[C@H](CC)c2ccc(C)o2)=C1Nc1c(F)cc(Cl)c2c1C(=O)NC2.

What is the InChIKey of 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?

The InChIKey is JISQCYUTJJPVQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-5-16(17-7-6-10(2)29-17)26-19-11(3)12(4)20(19)27-21-15(24)8-14(23)13-9-25-22(28)18(13)21/h6-8,16,26-27H,3-5,9H2,1-2H3,(H,25,28)/t16-/m1/s1.

What are the key properties of 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one?

4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 413.88 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-fluoro-7-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dimethylidenecyclobuten-1-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 145315227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).